CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100732_p0 (776)

Formula C₂₂H₂₃ClN₄O₃S₂

MW 491.02

InChIKey AAYCSPVJCQPYHO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.27

logP 3.9788

PSA 110.44

MR 137.612

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.87657

PM7_Total_Energy_ev -5262.7354

PM7_Electronic_Energy_ev -46972.33841

PM7_Dipole_Debye 7.35669

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.17

PM7_LUMO_Energy_ev -1.424

PM7_COSMO_Area_square_ang 447.16

PM7_COSMO_Volue_cubic_ang 535.57

PM7_Electron_Affinity_ev 1.424

PM7_Ionization_Energy_ev 9.17

PM7_Energy_Gap_ev 7.746

PM7_Global_Hardness_ev 3.873

PM7_Global_Softness_ev 0.2581977794990963

PM7_Chemical_Potential_ev -5.297

PM7_Electronigativity_ev 5.297

PM7_Back_Donation_Energy_ev -0.96825

PM7_Electrophilicity_ev 3.62228363026078

OPENEYE_Name [4-[(6-chloro-2-naphthyl)sulfonyl]piperazin-1-yl]-[(5~{R})-5-methyl-6,7-dihydro-4~{H}-thiazolo[5,4-c]pyridin-2-yl]methanone

SMILES c1cc(cc2c1cc(cc2)Cl)S(=O)(=O)N3CCN(CC3)C(=O)c4nc5c(s4)CN(CC5)C

Canonical_SMILES CN1CCc2c(C1)sc(n2)C(=O)N1CCN(CC1)S(=O)(=O)c1ccc2c(c1)ccc(c2)Cl

InChI 1/C22H23ClN4O3S2/c1-25-7-6-19-20(14-25)31-21(24-19)22(28)26-8-10-27(11-9-26)32(29,30)18-5-3-15-12-17(23)4-2-16(15)13-18/h2-5,12-13H,6-11,14H2,1H3

InChI_3D 1S/C22H23ClN4O3S2/c1-25-7-6-19-20(14-25)31-21(24-19)22(28)26-8-10-27(11-9-26)32(29,30)18-5-3-15-12-17(23)4-2-16(15)13-18/h2-5,12-13H,6-11,14H2,1H3

AuxInfo 1/0/N:22,2,1,4,3,15,17,18,19,20,21,6,5,16,8,7,10,9,11,12,13,14,32,23,25,24,26,27,28,29,30,31/E:(8,9)(10,11)(29,30)/CRV:32.6/rA:55cCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSSClHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s2s5;s1s6d7;s3d5;s4d6;;d11;;s13;s11;s12;s15;;;s18;s19;;s11d13;s14s18s19;s16s17s22;s20s21;d14;;;s12s13;s9s26d28d29;s10;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;/rC:6.7879,6.5862,0;9.2962,5.7079,0;6.289,5.7131,0;9.8012,6.5767,0;7.7912,4.8429,0;8.2907,7.4498,0;8.2962,5.708,0;7.7934,6.579,0;6.7906,4.8415,0;9.2984,7.4477,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;4.2858,.5024,0;.868,-.4978,0;.868,1.5138,0;;4.2833,2.233,0;5.7857,1.3657,0;4.7858,3.1035,0;6.2882,2.2362,0;-.8675,1.5032,0;2.6938,-.3125,0;4.7857,1.3684,0;0,1.0058,0;5.7907,3.1094,0;4.7859,-.3636,0;7.1568,3.4755,0;5.4246,4.4754,0;2.6938,1.3169,0;6.2907,3.9754,0;9.7993,8.3131,0;6.5385,7.0195,0;9.5456,5.2745,0;5.789,5.7123,0;10.3012,6.5759,0;8.0404,4.4095,0;8.0401,7.8825,0;1.1888,-.8814,0;.5468,-.881,0;.5459,1.8962,0;1.1901,1.8962,0;-.1701,-.4702,0;-.4925,.0863,0;3.9009,1.9109,0;3.9,2.554,0;6.2554,1.1943,0;5.698,.8735,0;4.3156,3.2736,0;4.8707,3.5962,0;6.6725,2.5561,0;6.6707,1.9141,0;-1.1162,1.0695,0;-.6188,1.937,0;-1.3012,1.752,0;

Duplicates CHEMBL100732_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100732_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100732_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100732_p0.sdf

Formula	C₂₂H₂₃ClN₄O₃S₂
MW	491.02
InChIKey	AAYCSPVJCQPYHO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.27
logP	3.9788
PSA	110.44
MR	137.612
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.87657
PM7_Total_Energy_ev	-5262.7354
PM7_Electronic_Energy_ev	-46972.33841
PM7_Dipole_Debye	7.35669
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.17
PM7_LUMO_Energy_ev	-1.424
PM7_COSMO_Area_square_ang	447.16
PM7_COSMO_Volue_cubic_ang	535.57
PM7_Electron_Affinity_ev	1.424
PM7_Ionization_Energy_ev	9.17
PM7_Energy_Gap_ev	7.746
PM7_Global_Hardness_ev	3.873
PM7_Global_Softness_ev	0.2581977794990963
PM7_Chemical_Potential_ev	-5.297
PM7_Electronigativity_ev	5.297
PM7_Back_Donation_Energy_ev	-0.96825
PM7_Electrophilicity_ev	3.62228363026078
OPENEYE_Name	[4-[(6-chloro-2-naphthyl)sulfonyl]piperazin-1-yl]-[(5~{R})-5-methyl-6,7-dihydro-4~{H}-thiazolo[5,4-c]pyridin-2-yl]methanone
SMILES	c1cc(cc2c1cc(cc2)Cl)S(=O)(=O)N3CCN(CC3)C(=O)c4nc5c(s4)CN(CC5)C
Canonical_SMILES	CN1CCc2c(C1)sc(n2)C(=O)N1CCN(CC1)S(=O)(=O)c1ccc2c(c1)ccc(c2)Cl
InChI	1/C22H23ClN4O3S2/c1-25-7-6-19-20(14-25)31-21(24-19)22(28)26-8-10-27(11-9-26)32(29,30)18-5-3-15-12-17(23)4-2-16(15)13-18/h2-5,12-13H,6-11,14H2,1H3
InChI_3D	1S/C22H23ClN4O3S2/c1-25-7-6-19-20(14-25)31-21(24-19)22(28)26-8-10-27(11-9-26)32(29,30)18-5-3-15-12-17(23)4-2-16(15)13-18/h2-5,12-13H,6-11,14H2,1H3
AuxInfo	1/0/N:22,2,1,4,3,15,17,18,19,20,21,6,5,16,8,7,10,9,11,12,13,14,32,23,25,24,26,27,28,29,30,31/E:(8,9)(10,11)(29,30)/CRV:32.6/rA:55cCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSSClHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s2s5;s1s6d7;s3d5;s4d6;;d11;;s13;s11;s12;s15;;;s18;s19;;s11d13;s14s18s19;s16s17s22;s20s21;d14;;;s12s13;s9s26d28d29;s10;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;/rC:6.7879,6.5862,0;9.2962,5.7079,0;6.289,5.7131,0;9.8012,6.5767,0;7.7912,4.8429,0;8.2907,7.4498,0;8.2962,5.708,0;7.7934,6.579,0;6.7906,4.8415,0;9.2984,7.4477,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;4.2858,.5024,0;.868,-.4978,0;.868,1.5138,0;;4.2833,2.233,0;5.7857,1.3657,0;4.7858,3.1035,0;6.2882,2.2362,0;-.8675,1.5032,0;2.6938,-.3125,0;4.7857,1.3684,0;0,1.0058,0;5.7907,3.1094,0;4.7859,-.3636,0;7.1568,3.4755,0;5.4246,4.4754,0;2.6938,1.3169,0;6.2907,3.9754,0;9.7993,8.3131,0;6.5385,7.0195,0;9.5456,5.2745,0;5.789,5.7123,0;10.3012,6.5759,0;8.0404,4.4095,0;8.0401,7.8825,0;1.1888,-.8814,0;.5468,-.881,0;.5459,1.8962,0;1.1901,1.8962,0;-.1701,-.4702,0;-.4925,.0863,0;3.9009,1.9109,0;3.9,2.554,0;6.2554,1.1943,0;5.698,.8735,0;4.3156,3.2736,0;4.8707,3.5962,0;6.6725,2.5561,0;6.6707,1.9141,0;-1.1162,1.0695,0;-.6188,1.937,0;-1.3012,1.752,0;
Duplicates	CHEMBL100732_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100732_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100732_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100732_p0.sdf